GENERAL INFO

Title: /Water/TS_water ch3cf3-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32329
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6O3S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1339.37386990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0337 -1.4295 -2.9902 3.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5695 -99.1382 -103.8490 -20.7787 20.5424 10.7466

JOB |

Energies

Energy Value Units
SCF Done: -1339.37386990 Eh
Zero-point correction 0.074195 Eh
Thermal correction to Energy 0.089072 Eh
Thermal correction to Enthalpy 0.090016 Eh
Thermal correction to Gibbs Free Energy 0.027013 Eh
Sum of electronic and zero-point Energies -1339.299675 Eh
Sum of electronic and thermal Energies -1339.284798 Eh
Sum of electronic and thermal Enthalpies -1339.283854 Eh
Sum of electronic and thermal Free Energies -1339.346857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0337 -1.4295 -2.9902 3.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5694 -99.1382 -103.8490 -20.7787 20.5424 10.7465

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